2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C18H12F6N2O4S — CID 14064756

IUPAC2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)C(O)(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N2O4S/c19-17(20,21)14-8-12(7-6-11(14)9-25)26-15(27)16(28,18(22,23)24)10-31(29,30)13-4-2-1-3-5-13/h1-8,28H,10H2,(H,26,27)
InChIKeyHNTWIOVBKWFDFU-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.28
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 14064756) has the molecular formula C18H12F6N2O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID14064756
Molecular FormulaC18H12F6N2O4S
Molecular Weight466.36 g/mol
Exact Mass466.04
IUPAC Name2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESN#Cc1ccc(NC(=O)C(O)(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N2O4S/c19-17(20,21)14-8-12(7-6-11(14)9-25)26-15(27)16(28,18(22,23)24)10-31(29,30)13-4-2-1-3-5-13/h1-8,28H,10H2,(H,26,27)
InChIKeyHNTWIOVBKWFDFU-UHFFFAOYSA-N
XLogP3.28
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
CID 118712923
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 14064756) is 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide is N#Cc1ccc(NC(=O)C(O)(CS(=O)(=O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is HNTWIOVBKWFDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O4S/c19-17(20,21)14-8-12(7-6-11(14)9-25)26-15(27)16(28,18(22,23)24)10-31(29,30)13-4-2-1-3-5-13/h1-8,28H,10H2,(H,26,27).
What are the key properties of 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 466.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 14064756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).